7-Senecioylretronecine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	1f62567b-6666-453f-8632-ddd16a866fb4
Taxonomy	Alkaloids and derivatives
IUPAC Name	[(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 3-methylbut-2-enoate
SMILES (Canonical)	CC(=CC(=O)OC1CCN2C1C(=CC2)CO)C
SMILES (Isomeric)	CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)C
InChI	InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-11-4-6-14-5-3-10(8-15)13(11)14/h3,7,11,13,15H,4-6,8H2,1-2H3/t11-,13-/m1/s1
InChI Key	JWVMHVYNWULPCC-DGCLKSJQSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₃H₁₉NO₃
Molecular Weight	237.29 g/mol
Exact Mass	237.13649347 g/mol
Topological Polar Surface Area (TPSA)	49.80 Å²
XlogP	0.70
Atomic LogP (AlogP)	0.87
H-Bond Acceptor	4
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

Top

JWVMHVYNWULPCC-DGCLKSJQSA-N

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9635	96.35%
Caco-2	+	0.7133	71.33%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7172	71.72%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8021	80.21%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8708	87.08%
P-glycoprotein inhibitior	-	0.9772	97.72%
P-glycoprotein substrate	-	0.6313	63.13%
CYP3A4 substrate	+	0.5405	54.05%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.7935	79.35%
CYP3A4 inhibition	-	0.9759	97.59%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.8795	87.95%
CYP2D6 inhibition	-	0.8267	82.67%
CYP1A2 inhibition	-	0.6809	68.09%
CYP2C8 inhibition	-	0.9304	93.04%
CYP inhibitory promiscuity	-	0.8389	83.89%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5138	51.38%
Eye corrosion	-	0.9637	96.37%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.7493	74.93%
Skin corrosion	-	0.8474	84.74%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5807	58.07%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.9750	97.50%
skin sensitisation	-	0.8147	81.47%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5074	50.74%
Acute Oral Toxicity (c)	III	0.6154	61.54%
Estrogen receptor binding	-	0.9405	94.05%
Androgen receptor binding	-	0.6310	63.10%
Thyroid receptor binding	-	0.6952	69.52%
Glucocorticoid receptor binding	+	0.5850	58.50%
Aromatase binding	-	0.8108	81.08%
PPAR gamma	-	0.6256	62.56%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	-	0.7431	74.31%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.29%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.50%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.76%	95.56%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.